[haykalahmad]

I want to create pseudo-species about coal. Is there any tutorial to make thermo.db about pseudo-species? I know about the reaction one but when I try to find about thermo.db I cannot find it

[shub2331]

ELEMENTS C O H END
SPECIES CH4 CO2 H2 H2O CO END
REACTIONS
CO + 3H2 = CH4 + H2O 2.401E+22 0.0 2.672E+4
CO2 + H2 = CO + H2O 6.713E+17 0.0 9.4108E+2
CO2 + 4H2 = CH4 + 2H2O 2.439E+23 0.0 2.515E+3
END


Note: After the reaction first numerical value is reaction constant before 0.0 and the second numerical value is activation energy
This reaction is for production of Methnol and accordingly you can write yours

[haykalahmad]

Thank you for your comment. But I still confuse about the thermo one.. I found this in https://pubs.acs.org/doi/10.1021/ef200853t. But I do not know the mean. Thank you

ELEMENTS
O H C N AR
END

!************************************************* ****************************
SPECIES
CHAR CHARINLET SOOT SOOTB S* !pseudo-species
VOL VOL1* VOL2* CO2* O2* !pseudo-species
O* OH* H* HO2* N* !pseudo-species

H O OH H2 HO2 H2O H2O2
HOCO CO
NO CO2 O2
CH4 CH3 CH2 CH2(S) CH
CH3OH CH3O CH2OH CH2O HCO
CH3OOH CH3OO CH2OOH
C2H6 C2H5 C2H4 C2H3 C2H2 H2CC C2H C2
CH3CH2OH CH3CH2O CH3CHOH CH2CH2OH CH3CHO
CH2CHOH CHCHOH HCCOH CH3CO CH2CHO CH2CO HCCO C2O OCHCHO

NO2 NO3 N2O HNO HON HONO HNO2 H2NO HNOH HONO2
CH3NO CH3NO2 CH2NO2 CH3ONO CH3ONO2 C2H5NO2 !CH3CH2ONO CH3CH2ONO2

NH3 NH2 NH N N2H4 N2H3 N2H2 H2NN NNH NH2OH
HCN HNC CN HNCO HOCN HCNO NCO H2CN HCNH CH3NH2 CH3NH CH2NH2 CH2NH
CH3CN CH2CN NCN NCCN
N2 AR
END


THERMO
300.00 1000.00 5000.00
CO2* dummy C 1O 2 0 0G 200.00 6000.00 1000. 1 !BURCAT
0.46365111E+01 0.27414569E-02-0.99589759E-06 0.16038666E-09-0.91619857E-14 2 !H298 =-94.04 kcal/mol
-0.49024904E+05-0.19348955E+01 0.23568130E+01 0.89841299E-02-0.71220632E-05 3 !S298 = 51.09 cal/mol/K